2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

C13H16O3 — CID 163759689

IUPAC2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESCC1=C(C)C23OCC(CCC2=C(C)C1=O)O3
InChIInChI=1S/C13H16O3/c1-7-9(3)13-11(8(2)12(7)14)5-4-10(16-13)6-15-13/h10H,4-6H2,1-3H3
InChIKeyLXCSTNLMTFNKFZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.13
Rot. Bonds

About 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (PubChem CID 163759689) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.

Molecular Properties

Compound Name2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
PubChem CID163759689
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESCC1=C(C)C23OCC(CCC2=C(C)C1=O)O3
InChIInChI=1S/C13H16O3/c1-7-9(3)13-11(8(2)12(7)14)5-4-10(16-13)6-15-13/h10H,4-6H2,1-3H3
InChIKeyLXCSTNLMTFNKFZ-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The IUPAC name of 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (CID 163759689) is 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.
What is the SMILES notation for 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The canonical SMILES for 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is CC1=C(C)C23OCC(CCC2=C(C)C1=O)O3.
What is the InChIKey of 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The InChIKey is LXCSTNLMTFNKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-9(3)13-11(8(2)12(7)14)5-4-10(16-13)6-15-13/h10H,4-6H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is sourced from PubChem (CID 163759689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).